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BDBM237618

E3L011500
Internal ID: BDB011500
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011500/BDB011500.sdf
Basic Properties
Compound ID
E3L011500
Internal ID
BDB011500
Molecular formula
C28H31N3O4
Molecular weight
473.573000
Exact mass
473.231456
XLogP
3.7441
TPSA
79.9000
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 382.00000000 nM
2 activity record(s) imported
InChIKey
PMTMIPLQJOJORB-SBUREZEXSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(C4CC4)ccc23)C1=O
Aliases
BDBM237618 (preferred) (2S)-N-[(3S)-5-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM237618 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM237618 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237618 Open - 10.7270/Q2X92968
PubChem CID73058105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(C4CC4)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011500/BDB011500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011500/BDB011500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011500/BDB011500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011500/BDB011500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011500/BDB011500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237618 IC50 43190 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237618 IC50 382 nM Moderate DOI: 10.7270/Q2X92968 1